$ ./cubecruncher.x -help
Writing help message
Usage: cubecruncher.x -i input.cube -o output.cube [options]
transforms 'input.cube' into 'output.cube' doing
transformations based on the specified options.
The following options are available and can normally
be combined:
-xyz coords.xyz : merge in a xyz coordinate file
(e.g. for VMD usage)
-subtract min.cube : subtract min.cube from input.cube
-center {#|geo|point} : #=1..Natom center the cube around atom #
geo center the cube so that the cell
boundaries are as far as possible from the
molecule
point center around a fixed point
-fold : fold atoms inside the box defined by the cube
-point x y z : coordinates of the center point
-foldsmart : idem, but place hydrogens near heavier atoms
-stride # : reduces resolution writing grids with stride #
-multiply # : multiply all values of cube by the given factor
-1d_profile dir delta : compute the profile along the cartesian axis dir
and a smoothed profile with smoothing interval delta
-slice h1 h2 h3 : extract the values of the cube slice at height h#,
along the cartesian axis #, if h#/=0,
reads three reals, takes the first /=0
-iso l1 l2 l3 : compute the isosurface at level l#, recording height
along the axis #, if l#/=0,
reads three reals, takes the first /=0
-iso_delta_grid delta : step of the regular grid to output the iso-surface
-isocurrent W : correct the iso-density surface to approximate the
iso-current surface, where
I(z) \propto rho(z)*exp(alpha*W*sqrt(ES-pot(z)))
The ES-pot cube must be loaded
-espot : assign ES-pot values to the calculated iso-surface
The ES-pot cube must be loaded
-espot_cube : name cube file of the electrostatic potential
-help : print this message
-v : print a version string